Compound Detail
CHEMBL4081688
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CSc1cccc(N2C(=O)c3cc4ccc(C(F)(F)F)cc4n3C[C@@]2(C)C(=O)NC2CCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL4081688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZKDWRAFFUKSNU-VWLOTQADSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
5.86
ALogP
4
HBA
1
HBD
54.3
PSA (Ų)
0.46
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 3 CHEMBL612717 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| dengue virus type 1 CHEMBL613360 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| dengue virus type 4 CHEMBL613728 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 735.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 3 | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against DENV3 MY05-34640 infected in human A549 cells assesse... | 28216045 |
| dengue virus type 1 | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against DENV1 MY97-10245 infected in human A549 cells assesse... | 28216045 |
| dengue virus type 4 | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against DENV4 MY01-22713 infected in human A549 cells assesse... | 28216045 |
| dengue virus type 2 | EC50 | = | 90.0 | nM | 7.05 | Antiviral activity against DENV2 MY97-10340 infected in human A549 cells assesse... | 28216045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28216045 | 10.1016/j.bmcl.2017.02.005 | No relevant target | 2 |
| 28216045 | 10.1016/j.bmcl.2017.02.005 | dengue virus type 2 | 1 |
| 28216045 | 10.1016/j.bmcl.2017.02.005 | dengue virus type 1 | 1 |
| 28216045 | 10.1016/j.bmcl.2017.02.005 | dengue virus type 3 | 1 |
| 28216045 | 10.1016/j.bmcl.2017.02.005 | dengue virus type 4 | 1 |
| 28216045 | 10.1016/j.bmcl.2017.02.005 | HepG2 | 1 |
| 28216045 | 10.1016/j.bmcl.2017.02.005 | Liver | 1 |
Data from ChEMBL 36 via Core Engine